# HG changeset patch
# User bgruening
# Date 1446391552 18000
# Node ID a2ba3431eca465686cf0039b905d069694ff15ef
# Parent ee02ddefe21b09a35ebf77bd381c66d0f1307bc1
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/chemfp commit a44c0a13283e873a740eabcad04f021208290dfe-dirty
diff -r ee02ddefe21b -r a2ba3431eca4 chemfp_clustering/butina_clustering.xml
--- a/chemfp_clustering/butina_clustering.xml Tue Jul 23 14:53:36 2013 +0200
+++ b/chemfp_clustering/butina_clustering.xml Sun Nov 01 10:25:52 2015 -0500
@@ -5,11 +5,13 @@
openbabel
- butina_clustering.py
- -i $infile
- -t $threshold
- -o $outfile
+
@@ -26,6 +28,7 @@
+
+ =>
0 false singletons
- =>
+ =>
1 clusters
55091849 has 12 other members
@@ -91,6 +94,7 @@
.. _chemfp: http://chemfp.com/
+]]>
diff -r ee02ddefe21b -r a2ba3431eca4 chemfp_clustering/nxn_clustering.xml
--- a/chemfp_clustering/nxn_clustering.xml Tue Jul 23 14:53:36 2013 +0200
+++ b/chemfp_clustering/nxn_clustering.xml Sun Nov 01 10:25:52 2015 -0500
@@ -8,6 +8,7 @@
openbabel
+
@@ -53,6 +55,7 @@
+
diff -r ee02ddefe21b -r a2ba3431eca4 chemfp_mol2fps/mol2fps.xml
--- a/chemfp_mol2fps/mol2fps.xml Tue Jul 23 14:53:36 2013 +0200
+++ b/chemfp_mol2fps/mol2fps.xml Sun Nov 01 10:25:52 2015 -0500
@@ -7,6 +7,7 @@
openbabel
+&1
+ --errors report 2>&1
+]]>
@@ -165,6 +167,7 @@
+PUBCHEM_COMPOUND_CID<
28434379
- > <PUBCHEM_COMPOUND_CANONICALIZED>
+ >
1
- > <PUBCHEM_CACTVS_COMPLEXITY>
+ >
280
- > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+ >
2
- > <PUBCHEM_CACTVS_HBOND_DONOR>
+ >
2
- > <PUBCHEM_CACTVS_ROTATABLE_BOND>
+ >
2
- > <PUBCHEM_CACTVS_SUBSKEYS>
+ >
AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHgAQCAAACCjhlwYx0LdMEgCgASZiZASCgC0hEqAJ2CA4dJiKeKLA2dGUJAhokALYyCcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA==
- >
+ >
- type : FP2
@@ -259,10 +262,10 @@
**Cite**
-| `Open Babel`_
-| RDKit_ project
+| `Open Babel`_
+| RDKit_ project
| chemfp_ project.
-|
+|
| N M O'Boyle, M Banck, C A James, C Morley, T Vandermeersch and G R Hutchison. `Open Babel: An open chemical toolbox.`_
.. _`Open Babel: An open chemical toolbox.`: http://www.jcheminf.com/content/3/1/33
@@ -272,5 +275,6 @@
.. _`Open Babel`: http://openbabel.org/
+]]>
diff -r ee02ddefe21b -r a2ba3431eca4 chemfp_sdf2fps/sdf2fps.xml
--- a/chemfp_sdf2fps/sdf2fps.xml Tue Jul 23 14:53:36 2013 +0200
+++ b/chemfp_sdf2fps/sdf2fps.xml Sun Nov 01 10:25:52 2015 -0500
@@ -6,7 +6,9 @@
openbabel
+ "${outfile}"
+]]>
@@ -17,6 +19,7 @@
+PUBCHEM_COMPOUND_CID<
28434379
- > <PUBCHEM_COMPOUND_CANONICALIZED>
+ >
1
- > <PUBCHEM_CACTVS_COMPLEXITY>
+ >
280
- > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
+ >
2
- > <PUBCHEM_CACTVS_HBOND_DONOR>
+ >
2
- > <PUBCHEM_CACTVS_ROTATABLE_BOND>
+ >
2
- > <PUBCHEM_CACTVS_SUBSKEYS>
+ >
AAADceBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB8AAAHgAQCAAACCjhlwYx0LdMEgCgASZiZASCgC0hEqAJ2CA4dJiKeKLA2dGUJAhokALYyCcQAAAAAACAAAQAACAAAQAACAAAQAAAAAAAAA==
- >
+ >
-----
@@ -111,5 +114,6 @@
.. _chemfp: http://chemfp.com/
+]]>
diff -r ee02ddefe21b -r a2ba3431eca4 repository_dependencies.xml
--- a/repository_dependencies.xml Tue Jul 23 14:53:36 2013 +0200
+++ b/repository_dependencies.xml Sun Nov 01 10:25:52 2015 -0500
@@ -1,4 +1,4 @@
-
+
-
-
\ No newline at end of file
+
+
diff -r ee02ddefe21b -r a2ba3431eca4 static/images/NxN_clustering.png
Binary file static/images/NxN_clustering.png has changed
diff -r ee02ddefe21b -r a2ba3431eca4 static/images/NxN_clustering.svg
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/static/images/NxN_clustering.svg Sun Nov 01 10:25:52 2015 -0500
@@ -0,0 +1,2275 @@
+
+
+
+
diff -r ee02ddefe21b -r a2ba3431eca4 tool_dependencies.xml
--- a/tool_dependencies.xml Tue Jul 23 14:53:36 2013 +0200
+++ b/tool_dependencies.xml Sun Nov 01 10:25:52 2015 -0500
@@ -1,21 +1,21 @@
-
+
-
+
-
+
-
+
-
+
-
+
-
+
-
\ No newline at end of file
+